tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate

C12H21N3O2 — CID 134340317

IUPACtert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)C[C@@H]1CC#N
InChIInChI=1S/C12H21N3O2/c1-12(2,3)17-11(16)15-8-7-14(4)10(9-15)5-6-13/h10H,5,7-9H2,1-4H3/t10-/m0/s1
InChIKeyLUSSZSLYCYMSFQ-JTQLQIEISA-N
MW239.32 g/mol
LogP1.45
Rot. Bonds1

About tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate

tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate (PubChem CID 134340317) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate
PubChem CID134340317
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nametert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)OC(C)(C)C)C[C@@H]1CC#N
InChIInChI=1S/C12H21N3O2/c1-12(2,3)17-11(16)15-8-7-14(4)10(9-15)5-6-13/h10H,5,7-9H2,1-4H3/t10-/m0/s1
InChIKeyLUSSZSLYCYMSFQ-JTQLQIEISA-N
XLogP1.45
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 175829508
tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate
CID 137498981
tert-butyl 2-(cyanomethyl)thiomorpholine-4-carboxylate
CID 84801664
tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate
CID 96603936
tert-butyl 3-formyl-4-methylpiperazine-1-carboxylate
CID 117273606
tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate
CID 104647280
tert-butyl (3S)-3-(2-cyanoethyl)pyrrolidine-1-carboxylate
CID 162761248
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
ditert-butyl (2S)-2-(2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 69212205
tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate
CID 107703016
tert-butyl (3S)-4-(2-aminoethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118975150
tert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate
CID 103409239

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate (CID 134340317) is tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)OC(C)(C)C)C[C@@H]1CC#N.
What is the InChIKey of tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate?
The InChIKey is LUSSZSLYCYMSFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21N3O2/c1-12(2,3)17-11(16)15-8-7-14(4)10(9-15)5-6-13/h10H,5,7-9H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate?
tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate has a molecular weight of 239.32 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 134340317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).